S-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzenecarbothioate

Systemtic Name: S-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzenecarbothioate Openeye Name: S-[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl] 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzenecarbothioate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzenecarbothioic acid S-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl] ester IUPAC Name: S-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzenecarbothioate Traditional Name: 4-[(3S)-3-methylpiperidino]-3-nitro-thiobenzoic acid S-[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl] ester Formula: C23H25N5O3S MolecularWeight: 451.5413

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)SC3=NN=C(N3C4=CC=C(C=C4)C)C)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)SC3=NN=C(N3C4=CC=C(C=C4)C)C)[N+](=O)[O-]

InChI

InChI=1S/C23H25N5O3S/c1-15-6-9-19(10-7-15)27-17(3)24-25-23(27)32-22(29)18-8-11-20(21(13-18)28(30)31)26-12-4-5-16(2)14-26/h6-11,13,16H,4-5,12,14H2,1-3H3/t16-/m0/s1